MMsINC Database Search


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MMsINC code: MMs02328390

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)C(CC=C)(CC=C)C(=O)N

InChI:

InChI=1/C15H19NO2/c1-4-10-15(11-5-2,14(16)17)12-6-8-13(18-3)9-7-12/h4-9H,1-2,10-11H2,3H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1644 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -3.50807	SlogP: 2.5705	Reactive groups: 0

Topological Properties
Globularity: 0.218146	Sterimol/B1: 2.63036	Sterimol/B2: 3.24453	Sterimol/B3: 4.76068
Sterimol/B4: 6.25053	Sterimol/L: 14.1201

Surface and Volume Properties
Accessible surface: 478.801	Positive charged surface: 311.888	Negative charged surface: 166.913	Volume: 256.125
Hydrophobic surface: 312.784	Hydrophilic surface: 166.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.